(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C26H29ClN4O2 — CID 92740542

About (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740542) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 92740542
• Molecular Formula: C26H29ClN4O2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.20
• IUPAC Name: (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H29ClN4O2/c1-17-7-3-4-8-20(17)29-25(33)26(2)16-30-22-10-6-5-9-21(22)28-23(30)24(32)31(26)15-18-11-13-19(27)14-12-18/h5-6,9-14,17,20H,3-4,7-8,15-16H2,1-2H3,(H,29,33)/t17-,20+,26-/m1/s1
• InChIKey: USHPOHFEWWFVEF-OWWOZPERSA-N
• XLogP: 4.80
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740542) is (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc(Cl)cc1.

What is the InChIKey of (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is USHPOHFEWWFVEF-OWWOZPERSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-17-7-3-4-8-20(17)29-25(33)26(2)16-30-22-10-6-5-9-21(22)28-23(30)24(32)31(26)15-18-11-13-19(27)14-12-18/h5-6,9-14,17,20H,3-4,7-8,15-16H2,1-2H3,(H,29,33)/t17-,20+,26-/m1/s1.

What are the key properties of (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 465.00 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).